tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate

C21H33N3O7S2 — CID 67213781

IUPACtert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate
SMILESCC(C)(C)OC(=O)N(N1CCC(N2CCOCC2)CC1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C21H33N3O7S2/c1-21(2,3)31-20(25)24(23-11-9-17(10-12-23)22-13-15-30-16-14-22)33(28,29)19-8-6-5-7-18(19)32(4,26)27/h5-8,17H,9-16H2,1-4H3
InChIKeyDEALWRDUJUKGCW-UHFFFAOYSA-N
MW503.64 g/mol
LogP1.73
Rot. Bonds5

About tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate

tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate (PubChem CID 67213781) has the molecular formula C21H33N3O7S2 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate
PubChem CID67213781
Molecular FormulaC21H33N3O7S2
Molecular Weight503.64 g/mol
Exact Mass503.18
IUPAC Nametert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate
SMILESCC(C)(C)OC(=O)N(N1CCC(N2CCOCC2)CC1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C21H33N3O7S2/c1-21(2,3)31-20(25)24(23-11-9-17(10-12-23)22-13-15-30-16-14-22)33(28,29)19-8-6-5-7-18(19)32(4,26)27/h5-8,17H,9-16H2,1-4H3
InChIKeyDEALWRDUJUKGCW-UHFFFAOYSA-N
XLogP1.73
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate?
The IUPAC name of tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate (CID 67213781) is tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate is CC(C)(C)OC(=O)N(N1CCC(N2CCOCC2)CC1)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate?
The InChIKey is DEALWRDUJUKGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O7S2/c1-21(2,3)31-20(25)24(23-11-9-17(10-12-23)22-13-15-30-16-14-22)33(28,29)19-8-6-5-7-18(19)32(4,26)27/h5-8,17H,9-16H2,1-4H3.
What are the key properties of tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate?
tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate has a molecular weight of 503.64 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methylsulfonylphenyl)sulfonyl-N-(4-morpholin-4-ylpiperidin-1-yl)carbamate is sourced from PubChem (CID 67213781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).